(2S)-2,6-diamino-1-[4-(2-methylphenoxy)piperidin-1-yl]hexan-1-one

• ChemBase编号: 780752
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(=O)[C@@H](N)CCCCN)CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: NCCCC[C@@H](C(=O)N1CCC(CC1)Oc1ccccc1C)N
• InChI: InChI=1S/C18H29N3O2/c1-14-6-2-3-8-17(14)23-15-9-12-21(13-10-15)18(22)16(20)7-4-5-11-19/h2-3,6,8,15-16H,4-5,7,9-13,19-20H2,1H3/t16-/m0/s1
• InChIKey: FKGPSOMBJVRKPH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2,6-diamino-1-[4-(2-methylphenoxy)piperidin-1-yl]hexan-1-one
• IUPAC传统名: (2S)-2,6-diamino-1-[4-(2-methylphenoxy)piperidin-1-yl]hexan-1-one
• 别名: ((1S)-5-amino-1-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}pentyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6080236
• LogD (pH = 7.4): -2.5756254
• Log P: 1.0954301
• 摩尔折射率: 92.4505 cm^3
• 极化性: 36.56207 Å^3
• 极化表面积: 81.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.92
• 极化表面积: 81.58 Å^2
• 可自由旋转的化学键: 7